{[(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxy}phosphonic acid

• ChemBase编号: 1838
• 分子式: C11H15N4O7P
• 平均质量: 346.233161
• 单一同位素质量: 346.06783547
• SMILES: O[C@H]1[C@H](COP(=O)(O)O)N[C@H]([C@@H]1O)c1c[nH]c2c(=O)[nH]cnc12
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](N[C@H]1c1c[nH]c2c1nc[nH]c2=O)COP(=O)(O)O
• InChI: InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7-,9-,10-/m0/s1
• InChIKey: VJTAXXUIRYOXBT-YNAXYJCJSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid
• 别名: (1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate

登记号

• PubChem SID: 160965293; 46507599
• PubChem CID: 70789215; 46936297

理论计算性质

JChem

• Acid pKa: 1.501164
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.4585547
• LogD (pH = 7.4): -5.4103136
• Log P: -4.4209604
• 摩尔折射率: 72.3842 cm^3
• 极化性: 30.336346 Å^3
• 极化表面积: 177.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.61
• LOG S: -1.93
• 溶解度: 4.08e+00 g/l

详细说明

DrugBank - DB02075

Drug information: experimental